National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at mPW1PW91/6-31G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
LiO lithium oxide rLiO 1.688   1.605 -0.084 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.666 -0.079 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.522 -0.054 11 15
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.002 -0.049 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.512 -0.048 3 5
CuH Copper monohydride rCuH 1.463   1.415 -0.048 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.085 -0.045 2 7
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.204 -0.042 1 2
C6H5OCH3 Anisole rCO 1.399   1.358 -0.041 1 7
ScH Scandium monohydride rScH 1.775 ±0.000 1.736 -0.039 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.497 -0.039 1 5
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.089 -0.037 3 7
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.431 -0.036 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.890 -0.036 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.437 -0.035 6 8
CH2O2 Dioxirane rOO 1.516 ±0.003 1.482 -0.033 4 5
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.345 -0.032 5 7
C5H10 2-Pentene, (Z)- rCC 1.561   1.530 -0.031 1 5
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.504 -0.026 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.488 -0.026 3 9
C2H2O2 Ethanedial rCH 1.132   1.107 -0.025 1 3
C6H5OCH3 Anisole rCO 1.433   1.408 -0.025 7 8
CH3ONO Methyl nitrite rNO 1.398   1.373 -0.025 2 6
As4 Arsenic tetramer rAsAs 2.435   2.411 -0.024 1 2
C4H5NO 3-Methylisoxazole rCC 1.514   1.490 -0.023 1 8
C7H16 heptane rCH 1.121 ±0.007 1.098 -0.023 1 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.089 -0.023 1 5
As2 Arsenic diatomic rAs#As 2.103   2.080 -0.022 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.483 -0.022 1 5
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.491 -0.022 9 10
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.094 -0.021 2 6
C9H8 Indene rCC 1.415 ±0.170 1.395 -0.020 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.531 -0.020 9 12
C4H4N2 Succinonitrile rCC 1.561   1.541 -0.020 1 2
HNO3 Nitric acid rNO 1.406   1.386 -0.020 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.412 -0.020 4 6
C3H8O2 1,3-Propanediol rOH 0.980   0.961 -0.019 6 8
C5H9N Pentanenitrile rCC 1.478   1.459 -0.019 4 6
LiOH lithium hydroxide rOH 0.969   0.951 -0.019 1 3
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.093 -0.018 3 4
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.513 -0.018 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.352 -0.018 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.199 -0.018 2 5
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.456 -0.017 1 3
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.351 -0.017 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.333 -0.017 3 5
CH3NH2 methyl amine rCN 1.471 ±0.003 1.455 -0.016 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.088 -0.016 1 7
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.502 -0.016 3 7
CH3COCl Acetyl Chloride rCH 1.105   1.089 -0.016 2 5
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.514 -0.016 1 3
N(CH3)3 Trimethylamine rCH 1.109   1.093 -0.016 2 8
HSe Selenium monohydride rSeH 1.475 ±0.010 1.460 -0.015 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.430 -0.015 7 8
FO Oxygen monofluoride rFO 1.354   1.339 -0.015 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.335 -0.015 1 4
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.487 -0.015 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.520 -0.015 1 2
F2O Difluorine monoxide rFO 1.405   1.391 -0.014 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.384 -0.014 1 3
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.250 -0.014 1 2
HO2 Hydroperoxy radical rOO 1.331   1.316 -0.014 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.483 -0.014 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.401 -0.014 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.401 -0.014 3 4
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.412 -0.014 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.461 -0.014 3 4
C3H4O Cyclopropanone rCC 1.575   1.562 -0.013 3 4
C5H8 Cyclopentene rCC 1.518   1.505 -0.013 2 4
C5H8 Ethenylcyclopropane rCH 1.099   1.086 -0.013 1 6
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.316 -0.013 1 7
CFCl3 Trichloromonofluoromethane rCF 1.345   1.333 -0.012 1 2
C3H6O Propylene oxide rCC 1.513   1.501 -0.012 2 6
CH3CH2CHO Propanal rCH 1.103   1.091 -0.012 1 6
CH2NN diazomethane rC=N 1.300   1.289 -0.011 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.334 -0.011 2 3
CH3COCl Acetyl Chloride rCC 1.506   1.495 -0.011 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.698 -0.011 1 3
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.501 -0.011 2 5
MgO magnesium oxide rMgO 1.749   1.739 -0.010 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.553 -0.010 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.401 -0.010 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.682 -0.010 1 2
CH3ONO Methyl nitrite rCH 1.102   1.092 -0.010 1 4
CH3NO3 Methyl nitrate rNO 1.402   1.392 -0.010 1 4
C5H5N Pyridine rC:C 1.400   1.390 -0.010 2 5
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.498 -0.010 2 6
B2H6 Diborane rBH 1.200   1.190 -0.010 1 5
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.283 -0.009 1 2
HS+ sulfur monohydride cation rSH 1.374   1.365 -0.009 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.305 -0.009 1 2
C2H Ethynyl radical rC#C 1.217   1.208 -0.009 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.211 -0.008 1 4
C7H16 heptane rCC 1.534   1.526 -0.008 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.557 -0.008 3 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.934 -0.008 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.516 -0.008 1 3
C8H8 cubane rCH 1.097   1.089 -0.008 1 9
CH3OCHO methyl formate rCO 1.437   1.429 -0.008 1 2
CH3ONO Methyl nitrite rCO 1.437   1.430 -0.007 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.341 -0.007 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.350 -0.007 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.083 -0.007 1 4
NS+ nitrogen sulfide cation rNS 1.440   1.433 -0.007 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.363 -0.007 1 5
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.539 -0.007 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.425 -0.007 8 10
KF Potassium Fluoride rKF 2.171 ±0.000 2.165 -0.007 1 2
C2H2O2 Ethanedial rCC 1.526   1.519 -0.007 1 2
HClO4 perchloric acid rOH 0.980   0.973 -0.007 3 6
BeO beryllium oxide rBe=O 1.331   1.324 -0.007 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.530 -0.006 1 2
CH3CH2CHO Propanal rCH 1.105   1.099 -0.006 2 8
C4H6 Cyclobutene rCC 1.517   1.511 -0.006 1 3
CH2NH Methanimine rCH 1.103   1.097 -0.006 1 3
C6H6 Fulvene rCC 1.476 ±0.008 1.470 -0.006 5 6
C4H4N2 Succinonitrile rCC 1.465   1.459 -0.006 1 3
NF nitrogen fluoride rNF 1.317   1.311 -0.006 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.382 -0.006 1 4
CH3CH2OH Ethanol rCH 1.098   1.092 -0.006 1 6
C3H7SH 1-Propanethiol rCC 1.529   1.523 -0.006 7 10
CH2 Methylene rCH 1.085   1.080 -0.005 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.411 -0.005 1 5
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.082 -0.005 11 12
C4H6O Cyclobutanone rCC 1.556   1.551 -0.005 3 5
C6H5OH phenol rCO 1.364   1.359 -0.005 1 7
CH3CH2CHO Propanal rCC 1.509   1.504 -0.005 2 3
B2H6 Diborane rBH 1.320   1.315 -0.005 1 3
NH4+ ammonium cation rHN 1.029 ±0.000 1.024 -0.005 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.350 -0.005 3 5
BN boron nitride rB=N 1.325   1.320 -0.005 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.085 -0.005 1 3
H2Se Hydrogen selenide rSeH 1.460   1.455 -0.005 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.475 -0.005 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.013 -0.005 2 6
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.086 -0.005 3 9
O2 Oxygen diatomic rO=O 1.208   1.203 -0.005 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.095 -0.005 3 6
CH3NO3 Methyl nitrate rCH 1.095   1.091 -0.004 5 8
CH3CH2CHO Propanal rCC 1.523   1.519 -0.004 1 2
C4H10O Ethoxy ethane rCC 1.517   1.513 -0.004 2 4
SiC silicon monocarbide rCSi 1.722   1.718 -0.004 1 2
CH3CH2CHO Propanal rCH 1.096   1.092 -0.004 1 5
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.088 -0.004 2 7
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.672 -0.004 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.540 -0.004 3 4
NSe Nitrogen monoselenide rN=Se 1.652   1.648 -0.004 1 2
O2+ diatomic oxygen cation rOO 1.116   1.112 -0.004 1 2
C4H10O Ethoxy ethane rCO 1.411   1.407 -0.004 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.083 -0.004 1 7
HBr hydrogen bromide rHBr 1.414 ±0.000 1.411 -0.004 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.086 -0.004 1 4
SiN Silicon nitride rSiN 1.575   1.572 -0.003 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.095 -0.003 3 7
C3H4N2 1H-Pyrazole rCH 1.082   1.079 -0.003 1 2
C6H12 Cyclohexane rCH 1.101   1.098 -0.003 1 7
C6H5OH phenol rC:C 1.398   1.395 -0.003 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.199 -0.003 2 4
C3H4N2 1H-Pyrazole rCH 1.083   1.080 -0.003 5 6
CH3CH2CHO Propanal rCH 1.115   1.112 -0.003 3 10
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.085 -0.003 2 3
CH3ONO Methyl nitrite rCH 1.090   1.087 -0.003 1 3
CH3CCH propyne rCH 1.096   1.093 -0.003 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.094 -0.003 5 6
CP Carbon monophosphide rC#P 1.562   1.560 -0.003 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.313 -0.003 1 3
N3 azide radical rNN 1.181   1.179 -0.002 1 2
CH2CO Ketene rCH 1.083   1.080 -0.002 1 4
CH3NC methyl isocyanide rCH 1.094   1.092 -0.002 1 4
CN Cyano radical rC#N 1.172   1.170 -0.002 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.084 -0.002 3 7
CH3OCHO methyl formate rCH 1.101   1.099 -0.002 3 8
PN Phosphorus mononitride rP#N 1.491   1.489 -0.002 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.185 -0.002 1 3
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.468 -0.002 1 5
C3H4N2 1H-Pyrazole rCH 1.080   1.078 -0.002 3 4
C5H8 Ethenylcyclopropane rCC 1.475   1.473 -0.002 1 2
CH3CHO Acetaldehyde rCH 1.114   1.112 -0.002 1 4
NO Nitric oxide rN=O 1.154 ±0.000 1.152 -0.002 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.526 -0.002 1 3
CH3CHS Thioacetaldehyde rCH 1.098   1.097 -0.001 2 6
MgF Magnesium monofluoride rMgF 1.750   1.749 -0.001 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.509 -0.001 2 3
H2CS Thioformaldehyde rC=S 1.611   1.610 -0.001 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.469 -0.001 1 3
CH3CHS Thioacetaldehyde rCH 1.090   1.089 -0.001 2 5
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.165 -0.001 1 2
P2 Phosphorus diatomic rP#P 1.893   1.893 -0.000 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.422 -0.000 5 14
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.095 -0.000 2 6
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.082 -0.000 2 5
ClCN chlorocyanogen rC#N 1.161   1.160 -0.000 2 3
C3H8 Propane rCH 1.096   1.096 -0.000 1 4
HNCNH diiminomethane rC=N 1.224 ±0.001 1.224 -0.000 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.092 0.000 4 11
C3H6 Cyclopropane rCC 1.501   1.501 0.000 1 2
OCSe Carbonyl selenide rC=O 1.159   1.159 0.000 1 2
C4H8 cyclobutane rCH 1.093   1.094 0.000 1 5
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.090 0.000 1 4
C6H8 1,4-Cyclohexadiene rCH 1.100   1.100 0.000 1 11
CH3OCHO methyl formate rCO 1.334   1.334 0.000 2 3
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.407 0.000 2 3
D2 Deuterium diatomic rDD 0.742   0.742 0.000 1 2
HD Deuterium hydride rDH 0.741   0.742 0.000 1 2
H2 Hydrogen diatomic rHH 0.741   0.742 0.000 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.093 0.001 1 3
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.103 0.001 1 6
C4H6 Cyclobutene rCH 1.094   1.095 0.001 3 7
C4H10O Ethoxy ethane rCH 1.092   1.093 0.001 4 10
C2H5F fluoroethane rCH 1.095 ±0.007 1.096 0.001 1 4
CH3NO3 Methyl nitrate rCH 1.088   1.089 0.001 5 6
CH2O2 Dioxirane rCH 1.090 ±0.002 1.091 0.001 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.087 0.001 3 8
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.092 0.001 2 5
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.464 0.001 2 3
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.471 0.001 1 2
C2H2 Acetylene rC#C 1.203   1.204 0.001 1 2
C3H6 Cyclopropane rCH 1.083   1.084 0.001 1 4
AsH3 Arsine rAsH 1.511 ±0.000 1.512 0.001 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.117 0.001 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.339 0.001 1 2
C4H8 cyclobutane rCH 1.091   1.093 0.002 1 6
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.101 0.002 1 6
BO boron monoxide rB=O 1.205   1.206 0.002 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.553 0.002 3 6
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.101 0.002 2 6
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.086 0.002 2 6
CH2NN diazomethane rN=N 1.139   1.141 0.002 2 3
CH3OCHO methyl formate rCH 1.086   1.088 0.002 1 5
CHClCCl2 Trichloroethylene rCCl 1.712   1.714 0.002 2 6
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.094 0.002 3 9
C4H6 Cyclobutene rCH 1.083   1.085 0.002 1 5
C6H12 Cyclohexane rCH 1.093   1.095 0.002 1 13
C6H5OH phenol rCH 1.082   1.084 0.002 4 11
C2H5F fluoroethane rCH 1.090 ±0.007 1.092 0.002 2 7
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.792 0.002 1 3
C5H10 2-Pentene, (Z)- rCH 1.092   1.094 0.002 1 2
C2H2 Acetylene rCH 1.063   1.065 0.002 1 3
N2O3 Dinitrogen trioxide rN=O 1.142   1.144 0.002 1 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.182 0.002 1 3
C5H5N Pyridine rC:C 1.390   1.392 0.002 3 5
C4H10O Ethoxy ethane rCH 1.090   1.092 0.002 4 12
C2H5F fluoroethane rCH 1.091 ±0.007 1.093 0.002 2 6
CCl2O Phosgene rC=O 1.177   1.179 0.002 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.827 0.002 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.339 0.002 3 5
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.173 0.002 1 2
NO+ nitric oxide cation rN=O 1.066   1.068 0.002 1 2
GeH germylidene rGeH 1.588   1.590 0.002 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.094 0.002 3 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.092 0.002 9 11
C4H10O Ethoxy ethane rCH 1.100   1.102 0.002 2 6
H2O Water rOH 0.958 ±0.000 0.960 0.002 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.083 0.003 5 11
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.920 0.003 1 2
C2H5N Aziridine rCH 1.083   1.086 0.003 3 5
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.103 0.003 3 8
C10H8 naphthalene rC:C 1.410   1.413 0.003 2 3
HCl+ hydrogen chloride cation rHCl 1.315   1.317 0.003 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.076 0.003 5 8
CH2NN diazomethane rCH 1.075   1.078 0.003 1 4
CH2CHF Ethene, fluoro- rCH 1.082   1.085 0.003 1 4
C2H5N Aziridine rCH 1.084   1.087 0.003 3 6
C4H10O Propane, 2-methoxy- rCH 1.095   1.098 0.003 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.093 0.003 8 10
C6H5OH phenol rCH 1.084   1.087 0.003 2 9
C4H6O Cyclobutanone rCC 1.527   1.530 0.003 2 3
CHONH2 formamide rNH 1.001   1.004 0.003 3 6
CH4 Methane rCH 1.087 ±0.001 1.090 0.003 1 2
P2H4 H2PPH2 rPH 1.417   1.420 0.003 1 3
C3H7SH 1-Propanethiol rCH 1.092   1.095 0.003 5 7
C3H3NO Oxazole rCH 1.075 ±0.001 1.078 0.003 2 6
C3H3NO Oxazole rCH 1.075 ±0.001 1.078 0.003 4 7
C6H6 Fulvene rCH 1.078 ±0.005 1.081 0.003 3 9
BH3 boron trihydride rBH 1.190   1.193 0.003 1 2
BeS beryllium sulfide rBe=S 1.742   1.745 0.003 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.927 0.003 1 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.920 0.003 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.092 0.003 9 10
CH3CHO Acetaldehyde rCH 1.086   1.090 0.004 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.093 0.004 4 10
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.929 0.004 1 4
CF Fluoromethylidyne rCF 1.276   1.280 0.004 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.094 0.004 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.717 0.004 1 4
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.066 0.004 4 5
CH3CH2Cl Ethyl chloride rCH 1.086   1.090 0.004 2 7
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.520 0.004 10 13
CrH Chromium hydride rHCr 1.655 ±0.001 1.659 0.004 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.083 0.004 2 5
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.100 0.004 1 5
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.082 0.004 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.087 0.004 1 3
N2 Nitrogen diatomic rN#N 1.098   1.102 0.004 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.112 0.004 1 5
C4H4N2 1,3-Diazine rC:N 1.328   1.332 0.004 2 6
C2H5F fluoroethane rCC 1.505 ±0.007 1.509 0.004 1 2
C3H4 cyclopropene rCH 1.088   1.092 0.004 1 6
CH3ONO Methyl nitrite rN=O 1.182   1.186 0.004 6 7
DO Hydroxyl-d rDO 0.970   0.974 0.005 1 2
P2H4 H2PPH2 rPH 1.414   1.419 0.005 1 4
CH3CCH propyne rCH 1.060   1.065 0.005 3 4
OH Hydroxyl radical rOH 0.970   0.974 0.005 1 2
HO2 Hydroperoxy radical rOH 0.971   0.975 0.005 1 3
CH2CO Ketene rC=O 1.162   1.167 0.005 2 3
CH3CH2OH Ethanol rCH 1.088   1.093 0.005 1 5
CN- cyanide anion rC#N 1.177 ±0.004 1.182 0.005 1 2
LiOH lithium hydroxide rLiO 1.582   1.586 0.005 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.094 0.005 1 4
BF Boron monofluoride rBF 1.267 ±0.000 1.272 0.005 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.087 0.005 2 8
C4H8O2 1,3-Dioxane rCO 1.393   1.398 0.005 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.280 0.005 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.280 0.005 1 2
C3H4 cyclopropene rCH 1.072   1.077 0.005 2 4
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.091 0.005 1 5
ClCN chlorocyanogen rCCl 1.629   1.634 0.005 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.892 0.005 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.469 0.005 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.498 0.005 2 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.601 0.005 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.485 0.005 1 2
CHONH2 formamide rNH 1.001   1.006 0.005 3 5
CH2CHF Ethene, fluoro- rCH 1.077   1.083 0.006 2 5
NH Imidogen rNH 1.036   1.042 0.006 1 2
SiH3Cl chlorosilane rSiH 1.475   1.481 0.006 1 3
HOBr Hypobromous acid rOH 0.961   0.967 0.006 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.810 0.006 8 9
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.093 0.006 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.940 0.006 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.726 0.006 2 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.091 0.006 2 4
C5H10 2-Pentene, (Z)- rCC 1.490   1.496 0.006 8 14
HNCO Isocyanic acid rC=O 1.164   1.170 0.006 3 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.135 0.006 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.084 0.006 3 8
CS carbon monosulfide rC#S 1.535   1.541 0.006 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.199 0.007 2 4
CH3NHCH3 Dimethylamine rCH 1.098   1.105 0.007 3 5
C4H6 Methylenecyclopropane rCC 1.457   1.464 0.007 2 5
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.743 0.007 1 2
HS Mercapto radical rSH 1.341   1.348 0.007 1 2
BS boron sulfide rBS 1.609   1.616 0.007 1 2
BF3 Borane, trifluoro- rBF 1.307   1.314 0.007 1 2
DS Mercapto-d rSD 1.341   1.348 0.007 1 2
MgS magnesium sulfide rMgS 2.143   2.150 0.007 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.092 0.007 1 5
CH3CH2O Ethoxy radical rCH 1.086   1.093 0.007 1 4
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.505 0.007 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.782 0.007 1 2
SiH3F monofluorosilane rSiH 1.476   1.484 0.008 1 3
C2H3 vinyl rCH 1.085   1.093 0.008 2 4
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.771 0.008 1 3
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.334 0.008 1 2
PS phosphorus sulfide rP=S 1.900   1.908 0.008 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.094 0.008 3 5
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.615 0.008 1 2
PH phosphorus monohydride rPH 1.422   1.431 0.008 1 2
C5H8 Spiropentane rCC 1.470   1.478 0.008 1 2
BeF Beryllium monofluoride rBeF 1.361   1.369 0.008 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.518 0.008 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.087 0.008 3 9
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.175 0.009 2 3
HS- mercapto anion rSH 1.343   1.352 0.009 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.093 0.009 3 9
AlS Aluminum sulfide rAlS 2.029   2.038 0.009 1 2
C6H5OH phenol rCH 1.076   1.085 0.009 3 10
CH3NH2 methyl amine rCH 1.093 ±0.000 1.102 0.009 1 3
HOBr Hypobromous acid rBrO 1.834   1.843 0.009 2 3
NH2CONH2 Urea rNH 0.998   1.007 0.010 4 8
Br2 Bromine diatomic rBrBr 2.281   2.291 0.010 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.089 0.010 1 9
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.358 0.010 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.665 0.010 1 2
CCl2O Phosgene rCCl 1.737   1.747 0.010 2 3
CH3COCl Acetyl Chloride rCCl 1.798   1.808 0.010 1 4
BeH beryllium monohydride rBeH 1.343   1.353 0.010 1 2
CH Methylidyne rCH 1.120   1.130 0.011 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.940 0.011 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.269 0.011 1 2
C2 Carbon diatomic rC=C 1.243   1.253 0.011 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.454 0.011 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.770 0.011 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.010 1.473 0.011 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.435 0.011 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.471 0.011 1 2
HOCl hypochlorous acid rClO 1.691   1.702 0.012 1 3
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.822 0.012 1 3
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.786 0.012 1 3
OH- hydroxide anion rOH 0.964   0.976 0.012 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.589 0.012 1 5
BeCl beryllium monochloride rBeCl 1.797   1.810 0.012 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.522 0.013 2 3
C3H7N Cyclopropylamine rCH 1.080   1.093 0.013 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.665 0.013 1 2
AlN Aluminum nitride rN#Al 1.786   1.799 0.013 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.659 0.013 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.395 0.013 1 4
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.888 0.013 1 2
AlO Aluminum monoxide rAlO 1.618   1.631 0.013 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.791 0.014 1 4
AlC Aluminum carbide rC=Al 1.955   1.969 0.014 1 2
SiH Silylidyne rSiH 1.520   1.535 0.014 1 2
MgOH magnesium hydroxide rOH 0.940   0.955 0.015 1 3
SiH3F monofluorosilane rSiF 1.595   1.609 0.015 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.519 0.015 1 2
CH3CH2OH Ethanol rCH 1.086   1.101 0.015 2 8
BH Boron monohydride rBH 1.232   1.247 0.015 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.376 0.015 1 2
PO Phosphorus monoxide rP=O 1.476   1.491 0.015 1 2
GeF Germanium monofluoride rFGe 1.745   1.761 0.015 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.066 0.016 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.369 0.016 5 10
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.321 0.016 2 4
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.820 0.016 5 8
PO2 Phosphorus dioxide rP=O 1.467   1.482 0.016 1 2
SiF silicon monofluoride rSiF 1.604   1.621 0.016 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.736 0.017 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.524 0.017 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.501 0.017 4 11
SF Monosulfur monofluoride rSF 1.599   1.616 0.017 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.646 0.017 1 2
PF phosphorus monofluoride rFP 1.593   1.611 0.018 1 2
S2 Sulfur diatomic rS=S 1.889   1.907 0.018 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.839 0.018 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.107 0.019 2 5
SSO Disulfur monoxide rS=S 1.884   1.903 0.019 2 3
CH3CH2O Ethoxy radical rCH 1.088   1.107 0.019 2 7
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.052 0.019 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.615 0.019 1 3
MgH magnesium monohydride rMgH 1.730   1.749 0.019 1 2
C3O2 Carbon suboxide rC=O 1.146   1.165 0.019 2 4
C3H5 Allyl radical rCH 1.069   1.088 0.019 1 2
C2H Ethynyl radical rCH 1.047   1.066 0.019 1 3
PCl phosphorus chloride rPCl 2.018   2.038 0.020 1 2
C4H4N2 Pyridazine rCH 1.064   1.084 0.020 1 5
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.782 0.020 1 3
SSO Disulfur monoxide rS=O 1.456   1.476 0.020 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.156 0.020 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.574 0.020 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.611 0.021 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.912 0.021 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.041 0.021 1 3
CCl2 dichloromethylene rCCl 1.711   1.733 0.021 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.952 0.022 2 3
C5H8O Cyclopentanone rCC 1.504   1.526 0.022 2 3
AlH aluminum monohydride rAlH 1.648   1.670 0.022 1 2
Si2 Silicon diatomic rSiSi 2.246   2.268 0.022 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.082 0.024 1 3
BrO Bromine monoxide rOBr 1.718   1.742 0.024 1 2
SCl sulfur monochloride rSCl 1.975   1.999 0.024 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.085 0.024 1 2
SO Sulfur monoxide rS=O 1.481   1.505 0.024 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.012 0.024 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.037 0.024 1 2
C3O2 Carbon suboxide rC=C 1.251   1.276 0.025 1 2
PO- phosphorus monoxide anion rOP 1.540   1.565 0.025 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.440 0.026 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.046 0.026 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.439 0.026 1 2
CCl carbon monochloride rCCl 1.649   1.675 0.026 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.150 0.026 1 5
BrF3 Bromine trifluoride rFBr 1.721   1.748 0.027 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.638 0.027 1 3
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.191 0.027 1 2
B2 Boron diatomic rBB 1.590   1.617 0.027 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.613 0.028 1 3
PF5 Phosphorus pentafluoride rPF 1.534   1.562 0.028 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.158 0.028 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.639 0.028 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.624 0.029 1 2
MgCl magnesium monochloride rMgCl 2.199   2.230 0.030 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.696 0.031 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.778 0.031 1 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.462 0.031 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.532 0.032 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.090 0.032 12 13
HClO4 perchloric acid rOCl 1.641 ±0.002 1.673 0.032 1 3
KH Potassium hydride rKH 2.243 ±0.001 2.278 0.035 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.582 0.037 1 4
LiCl lithium chloride rLiCl 2.021 ±0.000 2.058 0.037 1 2
MgOH magnesium hydroxide rMgO 1.767   1.804 0.037 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.438 0.038 2 3
NaLi lithium sodium rLiNa 2.889   2.931 0.042 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.581 0.042 1 5
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.732 0.043 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.648 0.045 1 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.450 0.046 1 4
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.131 0.050 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.719 0.052 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.767 0.053 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.653 0.055 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.029 0.062 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.061 0.085 1 2
Li2 Lithium diatomic rLiLi 2.673   2.759 0.086 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.685 0.092 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.406 0.104 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.113 0.110 1 2
CaCl calcium monochloride rClCa 2.437   2.555 0.118 1 2
CaO Calcium monoxide rOCa 1.822   2.016 0.194 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.277 0.237 1 3
501 molecules.